Sterigmatocystin, O-methyl-(6CI)
| Internal ID | 6845b343-b86c-40a9-9c66-ca9f27c48d98 |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | 11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-13-one |
| SMILES (Canonical) | COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC |
| InChI | InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3 |
| InChI Key | JKUJKKGMOZDDJV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H14O6 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| O-Methyl-Sterigmatocystin |
| 6,7-Dimethoxyfuroxanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6968 | 69.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5562 | 55.62% |
| P-glycoprotein inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein substrate | - | 0.7870 | 78.70% |
| CYP3A4 substrate | + | 0.5973 | 59.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | + | 0.8049 | 80.49% |
| CYP2C9 inhibition | + | 0.7586 | 75.86% |
| CYP2C19 inhibition | + | 0.9380 | 93.80% |
| CYP2D6 inhibition | + | 0.7729 | 77.29% |
| CYP1A2 inhibition | + | 0.9308 | 93.08% |
| CYP2C8 inhibition | + | 0.4881 | 48.81% |
| CYP inhibitory promiscuity | + | 0.9089 | 90.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9425 | 94.25% |
| Eye irritation | - | 0.8149 | 81.49% |
| Skin irritation | - | 0.7141 | 71.41% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | + | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4741 | 47.41% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7134 | 71.34% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | II | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.9077 | 90.77% |
| Androgen receptor binding | + | 0.7378 | 73.78% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.8275 | 82.75% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.86% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.14% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 90.67% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.45% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.28% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.35% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.18% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.49% | 94.45% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.45% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10871462 |
| LOTUS | LTS0090705 |
| wikiData | Q77384883 |